LAMMPS (29 Oct 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
  using 1 OpenMP thread(s) per MPI task
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

comm_modify vel yes
read_data data.ethanol
Reading data file ...
  orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.016930 14.017730 14.085730)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0.0      0.0      0.5     
  special bond factors coul:  0.0      0.0      0.5     
     5 = max # of 1-2 neighbors
     6 = max # of 1-3 neighbors
    10 = max # of 1-4 neighbors
    11 = max # of special neighbors
  special bonds CPU = 0.003 seconds
  read_data CPU = 0.115 seconds

pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES

neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
     250 = # of size 2 clusters
     250 = # of size 3 clusters
     250 = # of size 4 clusters
       0 = # of frozen angles
  find clusters CPU = 0.001 seconds

fix fNPT all tgnpt/drude temp ${vTEMP} ${vTEMP} 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 ${vTEMP} 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso 1 ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso 1 1 1000

compute cTEMP all temp/drude

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] f_fNPT[1] f_fNPT[2] f_fNPT[3]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:328)
  G vector (1/distance) = 0.37973843
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.028997858
  estimated relative force accuracy = 8.7326188e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 17908 7200
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair thole, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
TGNHC thermostat for Drude model
  DOFs of molecules, atoms and dipoles: 747.0 4500.0 2250.0
Per MPI rank memory allocation (min/avg/max) = 16.30 | 16.32 | 16.34 Mbytes
Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] f_fNPT[1] f_fNPT[2] f_fNPT[3] 
       0            0    13868.828    2013.3852    270.28772    11855.443     3145.896    51.880809 0.00019113234            0    8481.5109    514734.14   -514557.98    170210.19    22094.109    381.62759    10.134301    291.07893    396.91308    10.134301 
      20    0.5489804    9803.4819    5175.7976    694.82706    4627.6843    1139.1179    2334.7381    132.32214            0    1890.1377    514082.74   -514951.37    83147.098    22175.037    987.97841    9.8830686    2458.1459    744.58371    9.8830686 
      40    1.1305859    9235.5604     5579.723     749.0522    3655.8374    905.64066    1897.9743    277.47993            0    1696.6152    513843.93    -514965.8    60300.791    22359.784    1068.9531    1.6180875    2851.9045    773.69577    1.6180875 
      60    1.7763265    8672.0018    5504.7529    738.98781    3167.2488    829.16747    2052.5807    330.50296            0    997.97233    513948.23    -514991.2    48877.822    22600.434    1054.8974    0.8814188    3046.2785     725.0302    0.8814188 
      80    2.3974232    8041.5241    5718.5668    767.69134    2322.9573    733.63486    1714.8909    332.16188            0    607.44872    513906.01   -514971.19    46157.199    22855.699    1095.9682   0.68487797    2911.1669    795.37545   0.68487797 
     100    3.0302813    7424.2386    5485.3388    736.38155    1938.8999    725.65842    1556.2309    334.30067            0    311.29882    513993.24   -514981.83    35648.625    23094.994    1051.3251   0.52778467    2722.3899    774.63067   0.52778467 
     120    3.6273007    6864.3426    5106.0771    685.46741    1758.2655    639.83956    1608.9962    330.73079            0    225.62345    513930.12   -514977.04    28591.458    23302.572    978.66797   0.41866327    2531.1648     721.6052   0.41866327 
     140     4.196656    6355.3019    4782.0272     641.9652    1573.2747    692.74007     1572.242    329.76251            0    62.485696    513879.64    -514963.6    24167.635     23482.68    916.57384   0.35834425     2382.631    673.81858   0.35834425 
     160     4.779717    5871.7118    4610.7111     618.9668    1261.0006    680.57069    1414.3177    329.24321            0   -159.81123    513987.38    -514990.7    27541.231    23647.415    883.72945   0.36200572    2123.9268    678.44584   0.36200572 
     180     5.338641    5435.6217    4279.7314     574.5343    1155.8903    684.86021    1423.9782    309.42239            0   -233.49805    513945.42   -514974.29    18687.102    23808.747    820.29876   0.31648848    1867.6601    646.98347   0.31648848 
     200    5.9102262    5063.7313    3974.8766    533.60893    1088.8548     610.8373    1399.1355    299.45065            0   -238.66713    514006.14   -514988.04    14346.964    23962.508    761.84531   0.34591369     1649.624    614.98194   0.34591369 
     220    6.4670983    4729.6679    3862.1203    518.47192    867.54758    589.19356    1361.7383    291.57325            0   -382.16606    514000.72   -514993.51    14083.524    24105.992    740.21525   0.37963928    1480.8429    617.76448   0.37963928 
     240    7.0337756    4425.2126    3701.4126    496.89765    723.79998     584.3439    1295.3888    282.13205            0   -468.28082    514014.44   -514984.22    13173.086    24240.879    709.38377   0.43418988    1335.0115    606.00249   0.43418988 
     260    7.6151553    4147.9089    3443.8677    462.32342    704.04123    561.65864    1304.8745    277.43914            0   -505.26328    514062.78   -514997.45    9958.5179    24367.421    659.97189   0.52765671    1202.5793    570.33937   0.52753359 
     280    8.1803862    3906.1678    3262.9801     438.0401    643.18765    611.98615    1259.2636    278.89902            0   -503.31011     513978.3   -514981.95    5914.4091    24482.749    625.21285    0.7191852    1076.0582    550.78956    0.7191852 
     300    8.7043311    3688.7789    3139.2097    421.42449    549.56918    589.70836    1228.8579    274.66549            0   -529.44562    513979.71   -514993.93    8820.6294    24584.968     601.2678    1.2327257    967.30569     540.9051    1.2327257 
     320    9.2828722    3485.0301    3041.6251    408.32421    443.40492      581.268    1221.8962    276.57911            0   -581.90861     513938.2   -514992.63     9180.621    24679.345    582.26671    1.9139563    865.07721    535.70848    1.9139563 
     340    9.8440863    3301.0782    2892.3054    388.27872    408.77286    575.63973    1150.7154    289.94072            0   -522.07034    513896.97   -514982.42    7703.8271    24768.334    553.40856    2.4558958    782.77492    515.70254    2.4558958 
     360    10.398275     3134.468     2727.432    366.14522    407.03603    560.03929    1167.6565    290.68699            0   -534.30813    513917.05   -514994.09    5177.6501    24851.165    521.97249    2.0603668     720.8089    489.31359    2.0603668 
     380    10.971208    2978.8927    2626.9512    352.65614    351.94143    566.26677    1159.7933    275.53948            0   -574.10697    513905.99   -514981.54    5406.9463    24926.487    502.95796    1.4831172    663.80755    476.59194    1.4833313 
     400    11.487591    2830.3779    2572.5528     345.3534    257.82518    609.13682     1122.447    253.59547            0   -631.51589    513897.17   -514993.01    6594.5632    24996.158    492.72116    1.0347263    619.38728    472.02151    1.0352452 
     420    12.147771    2690.8114    2511.4485    337.15043    179.36289    580.62912    1054.4972    245.98614            0   -619.15187    513904.39   -514986.98    3340.3887    25062.398    481.15102   0.69884987    565.60536    467.45245   0.69884987 
     440    12.683915    2567.8386    2417.1223    324.48758    150.71626    550.84021    1061.6154    248.79898            0   -625.11745    513892.15   -514977.57    1516.8529    25122.396    463.15967   0.48668891    522.23117    453.66261   0.48668891 
     460    13.219765    2452.4983    2377.8819    319.21973    74.616329    562.85065    1024.1437    240.77499            0   -664.71238    513899.97   -514988.41    2625.4899    25175.085     455.6735   0.40127583    488.72927    450.48999   0.40127583 
     480    13.734817    2343.3317    2306.9816    309.70169     36.35008    544.98865    1036.7003    239.14437            0    -646.5969    513844.75   -514982.63    4826.9949    25223.402    442.07562   0.41558073    466.54905    438.30802   0.41558073 
     500      14.2704     2236.968    2183.0006     293.0578    53.967445    569.68824    1077.5153    241.06612            0   -644.36418    513802.58   -514992.52    3137.1149    25270.633    418.31485   0.39923526    447.67208    413.72065   0.39935381 
     520    14.830149    2139.9757    2184.3136    293.23408   -44.337922    598.68848    949.68592    231.65813            0   -640.55841    513811.34   -514995.15    74.532539    25314.977    418.54937   0.44074429    424.27621    417.87775   0.44074429 
     540    15.342945    2047.7713    2097.3453    281.55898   -49.574068    603.65225    992.19405    234.95516            0   -644.08949     513763.2   -514999.49    2503.1827    25353.667    401.80131   0.61813129    402.19428    402.00395   0.61813129 
     560    15.876281    1959.9733    2106.7002    282.81483   -146.72689    554.39132    933.09924    226.68229            0   -642.41154    513779.76   -514998.25    3929.9055    25390.434     403.5098   0.81842484    386.57171    406.59055   0.81842484 
     580     16.38257    1878.3658    2030.0966    272.53115    -151.7308    563.56362    914.74758    216.22925            0   -639.68928    513785.76   -514992.34    1013.3048    25427.188    388.65548    1.2108332    381.10541    390.16777    1.2108332 
     600    16.920685     1802.551    2017.1476     270.7928   -214.59656    542.55586    900.05624    215.01335            0   -670.18556    513796.03   -514998.07    18.493782    25460.775    385.93337    1.7700661    377.13463    387.65116    1.7700661 
     620    17.474131    1730.0309    1927.5545    258.76534   -197.52353    548.09305    912.68313    219.66229            0   -677.86412    513801.32   -515001.42    211.58879    25489.947     368.6727    1.9725715    368.40356    368.96285    1.9725715 
     640    17.983631    1659.1463    1874.5489    251.64958   -215.40256    560.91381    910.47755    215.67628            0   -668.88025    513765.74   -514999.33    3576.6139    25516.217    358.58525    1.8035012    356.22593    359.21531    1.8035012 
     660    18.557287    1589.2837    1850.4075    248.40872   -261.12386     578.2925    854.48492    205.27001            0   -645.94735    513747.59   -515000.82    1704.7835    25543.749     354.0776    1.5147284    344.22319    355.94967    1.5157289 
     680    19.099188    1523.7572    1809.2809    242.88766   -285.52371    571.10597    870.42753    209.32749            0   -670.04285    513734.83   -515001.17   -730.02178    25570.285    346.40935     1.010892    331.62309    349.09523     1.010892 
     700    19.606934     1462.426    1781.0971    239.10411   -318.67111     547.9598    858.22372     204.5839            0   -674.26004    513742.06   -514997.24    1193.1019    25593.123    341.12225   0.74301975    322.22823    344.48583   0.74301975 
     720    20.138988     1403.965    1772.7176     237.9792   -368.75257    537.38813    872.15383    187.31368            0   -658.83726    513691.57   -514998.34    1717.9835    25614.736    339.57934   0.59520661    315.58412    343.78893   0.59520661 
     740    20.654731    1347.9142    1778.2063    238.71603   -430.29207    554.12065    833.24568    175.13397            0   -676.57227    513685.79   -515002.01    1164.2855     25636.35    340.66194   0.52336173    311.70411    345.69611   0.52336173 
     760     21.20085    1294.8201    1727.5363    231.91382   -432.71627    562.83637    826.41881    177.39944            0   -670.89859    513677.68   -515006.15   -2179.3296    25656.719    330.96325   0.48927201    305.61756    335.39128   0.48927201 
     780    21.736798    1244.1479     1729.459    232.17193   -485.31103    563.29093    800.45744    179.65918            0   -660.60078     513641.9   -515010.01    140.35372    25672.399    331.32725   0.49993893    293.14787    337.88591   0.49993893 
     800    22.313875    1195.9276    1716.8118    230.47411    -520.8842    572.20526    790.59915    174.22123            0   -646.04585    513597.21   -515009.08    2706.2932     25686.61     328.8596   0.60065349    282.54175     336.7676   0.60065349 
     820    22.880819    1149.3267     1681.646    225.75325   -532.31925    564.24784    783.06404    168.40012            0   -638.53799     513598.2   -515007.69     291.5994    25702.646    322.07401   0.70343079    279.53588    329.34955   0.70332477 
     840    23.400356    1107.2877    1640.6002    220.24304   -533.31252    558.56409    815.12167    157.71519            0   -653.87313    513597.92   -515008.76   -762.24777    25717.669    314.07832    1.0007715    278.89623    320.12842    1.0010942 
     860    23.930137    1066.5896    1621.3757    217.66224   -554.78609    569.30332    821.05893    152.83409            0   -645.45431    513552.23   -515004.75    100.50325    25730.157    310.25167    1.3271389    283.08497    314.96823    1.3271389 
     880    24.425549    1027.6567    1624.8454    218.12803   -597.18868    587.96681    765.45362    159.91238            0   -628.42404    513525.88   -515007.98    2270.6911    25741.827    310.74777    1.7225758    280.31191    316.00736    1.7225758 
     900    24.945527    989.67183    1619.7368    217.44223   -630.06494    605.34666    753.15286    166.12808            0   -637.67643    513491.85   -515008.87   -504.34781     25755.03    309.75098    1.7673447    280.95321    314.73839    1.7673447 
     920    25.481976    952.75609    1646.0573    220.97563   -693.30118    586.10824    737.80362    161.44982            0   -645.91448    513480.65    -515013.4   -2245.0436     25766.26    314.83888    1.6620102    286.24272    319.79545    1.6618169 
     940    26.009417    916.27341    1558.2262    209.18472   -641.95282    584.88671    784.61327    161.29551            0   -636.55462    513482.98   -515019.17    351.20595     25773.56    298.17626    1.2572795    293.25423    299.19214    1.2573671 
     960     26.54868    881.26579    1570.5631    210.84088   -689.29727    567.48803    757.85558    154.89763            0   -628.37927    513476.62   -515017.78    1224.7198    25780.472    300.67272   0.95167357    297.40913    301.41483   0.95167357 
     980    27.082306    848.00567    1563.3504    209.87262   -715.34478    576.51161    766.15302     148.2325            0   -637.27495    513450.83   -515019.79   -304.57224    25788.336    299.38564   0.72910884    295.89994    300.16415   0.72910884 
    1000    27.619404    817.47747    1553.8221    208.59349   -736.34466    586.86696    709.60783    150.55877            0   -608.57994     513440.8    -515015.6   -1422.5332    25794.968    297.60262   0.62762006    294.24682    298.35812   0.62773318 
    1020     28.12313     789.1786    1563.9655    209.95519   -774.78691    608.04057    694.03517    152.80101            0   -605.61567    513386.72   -515010.76    1005.4938    25799.349    299.58342   0.54306229    290.32557    301.31971   0.54293571 
    1040    28.647646    762.65087    1534.0005    205.93252    -771.3496    587.61838    735.74998    150.09823            0   -603.04152    513371.63    -515013.4    1470.8094    25804.634    293.84005   0.54036941    291.28531    294.46003   0.54036941 
    1060    29.166844    737.77923    1518.4576    203.84597   -780.67842    594.18573    720.72071    149.63679            0   -601.17736    513365.82   -515009.86   -729.10372    25811.329    290.84548   0.57532052    295.86391    290.20631   0.57532052 
    1080    29.694185    715.33941    1497.4861    201.03063   -782.14665    601.83156    732.61956    157.72044            0   -593.12281    513331.09   -515012.29    -1329.475    25816.507    286.76945   0.70534246    298.86373    284.95298   0.70534246 
    1100    30.187888    694.69953    1511.5454    202.91803   -816.84589    616.66719    703.13897    158.99611            0   -577.76244    513295.95   -515013.83    324.57282    25819.509    289.39998   0.85625823    302.74025    287.37843   0.85625823 
    1120     30.72232    675.80012     1511.985    202.97705   -836.18488    604.64779    695.06693     153.9432            0   -584.60486    513304.31   -515009.54    1125.7488    25822.677     289.3669    1.1300709    304.44007     287.0563    1.1300629 
    1140    31.225571    658.36551    1521.8389    204.29988   -863.47335    629.12728    674.88861    150.24405            0   -590.89933    513286.66   -515013.49   -980.39731    25826.849    291.15043     1.376207    307.33908    288.65717    1.3761333 
    1160    31.744542    641.31431    1531.9582    205.65836   -890.64389    626.42495    680.62653    148.56061            0   -577.09298    513242.55   -515011.72   -1275.5851    25829.398    292.96469    1.6693561     303.6583    291.38487    1.6693561 
    1180    32.314241    624.85166    1471.4431    197.53448   -846.59145     617.3346    711.86666    153.07391            0   -572.06725    513251.25   -515008.05    1129.9547    25830.175    281.38976    1.6087801    294.57721    279.38824    1.6087801 
    1200    32.836834    609.19491    1498.3739    201.14982   -889.17902    629.25511    684.67985    160.94667            0    -569.8543    513217.89    -515012.1    714.83828    25832.193    286.64705    1.3880783    283.02115    287.44058    1.3888122 
    1220    33.330996    594.74278    1478.8355    198.52688   -884.09277    636.92004    698.39685    160.32561            0   -562.35565    513195.99   -515013.37   -758.81758    25835.054    283.01514    1.1229017    278.46407    283.95841    1.1229296 
    1240    33.860993    582.31866    1493.1918    200.45414   -910.87313    618.74977    681.25809    152.31533            0   -562.54483     513217.1   -515017.75   -1008.5931    25836.703     285.8671   0.88995954     281.0699    286.85402   0.88995954 
    1260    34.359886    571.65412    1485.3064    199.39557    -913.6523    627.02685    698.36302    149.47819            0   -579.83549    513207.17   -515015.85   -191.59975    25836.765    284.43438   0.70581205    287.41841    284.12865   0.70581205 
    1280    34.886036    563.01807    1489.0976    199.90452   -926.07957     639.7656    697.32018    156.99221            0   -585.76217    513181.62   -515016.02    169.07813     25836.47    285.20229   0.61087596    293.46017    284.02179   0.61087596 
    1300     35.37543    555.84411    1527.2006    205.01966   -971.35646    641.09274     662.1865    159.13537            0   -579.97157    513161.92   -515015.72   -1463.4981    25836.182    292.51734   0.58590366    295.34409    292.24276   0.58590366 
    1320    35.905183    550.05933    1490.5448    200.09879   -940.48543    625.52991    696.21744    165.64927            0   -566.29494     513152.4   -515013.99   -1001.3282    25833.961    285.49188   0.58134778    295.28397    284.05681   0.58136859 
    1340    36.400304    545.82552    1477.3653     198.3295   -931.53974    649.76738    698.13673    166.18782            0   -561.79356    513131.65   -515015.49    256.39573    25830.414    282.92884    0.6685389    293.55866    281.35291   0.66910289 
    1360    36.922034    543.45958     1491.565    200.23575   -948.10541    625.58496    716.94864    163.71131            0   -571.55519    513134.22   -515017.02    297.35038    25827.363    285.59777   0.79202277    296.88495     283.9144   0.79202277 
    1380    37.451357    542.88076    1508.4282    202.49956   -965.54741    646.84583    717.12486    157.01613            0    -570.9963    513101.79   -515017.33   -727.70264    25824.817    288.73715    1.0078391    299.43294    287.15417    1.0078391 
    1400    37.973437    543.25917    1541.9768    207.00331   -998.71768    642.88473    676.64442    147.18972            0   -575.45961    513127.78   -515017.75   -1351.9224    25821.311    295.05395    1.2758201    298.33888    294.70535    1.2758201 
    1420    38.477087    544.25328     1494.226    200.59298   -949.97275    637.44698    691.08413    146.44269            0   -570.05548     513163.4   -515018.29   -270.25101    25816.213    285.82275      1.45608    293.72434    284.70163      1.45608 
    1440    39.004978    546.23983    1496.1396    200.84988   -949.89981    631.74619      738.457    152.80933            0    -573.9543    513118.44   -515017.39    211.73327    25811.001    286.12443      1.60978    287.34634    286.11175      1.60978 
    1460    39.506582    548.84457    1466.6766     196.8946   -917.83206    633.37692    721.14643    162.99807            0   -556.88904    513139.89   -515018.35   -423.45238    25806.343    280.53109    1.4808771    287.46457    279.56727    1.4808771 
    1480    40.013021    551.95616     1529.776     205.3654   -977.81982     643.3714    687.91646    168.45052            0   -559.19128    513096.53    -515014.9   -1060.0608    25801.347    292.71931    1.2657554    295.62549    292.43217    1.2657554 
    1500    40.538129    555.97974    1537.2966    206.37501   -981.31688    625.22061    717.66026    158.35427            0   -572.42591    513106.71   -515016.83   -521.38973    25795.193    294.26369    1.0278009    305.22402    292.64051    1.0278009 
    1520    41.025889    561.04463    1546.2574    207.57796   -985.21278    635.77714    721.02166    143.98506            0    -562.3667    513090.07    -515013.7    480.66458    25788.679    296.07983   0.80049966    308.03207    294.29295   0.80049966 
    1540     41.55805    566.68767    1533.2704    205.83452   -966.58278    654.42171    733.05018    143.06827            0   -536.78594    513051.91   -515012.25   -13.266306    25783.154    293.62787   0.70845158     300.7356    292.64315   0.70845158 
    1560    42.081834    573.47741    1545.9514    207.53687   -972.47397    667.35837    705.11749    148.50883            0   -511.03863     513035.3   -515017.72   -1128.9314    25777.865      296.082   0.65411382    299.13367    295.77283   0.65411382 
    1580    42.665773    580.84578    1594.8648    214.10328   -1014.0191    665.14281    711.19644    150.09976            0   -528.59268    513008.73    -515020.6    202.40236    25771.588    305.48503   0.59346496    305.13087    305.74762   0.59346496 
    1600    43.198806    587.93053    1593.0533     213.8601   -1005.1228    667.00914    717.18229    154.08514            0   -518.43498    512998.02   -515022.99     1129.067     25765.95    305.11474   0.64754135    305.66863    305.22598   0.64754135 
    1620    43.714818    594.73059    1540.0228    206.74099   -945.29217    676.98346    739.79112    155.99494            0   -494.24155    512994.51   -515018.33    526.11962    25762.249    294.90314   0.75499506     297.8325     294.6134   0.75499506 
    1640    44.259458    602.01816    1574.0462    211.30848   -972.02805     663.3896    727.17417    151.24073            0    -494.0956    513000.57    -515020.3   -575.47503    25759.514    301.37613   0.86690808    296.74738    302.34638   0.86686227 
    1660    44.764134     609.8688    1585.4465    212.83891   -975.57766    664.90151    754.20462    143.39975            0   -512.60013    512995.21   -515020.69    120.01767    25756.288    303.44799    1.1375937    302.29356     303.8427    1.1375483 
    1680    45.295079     617.0121    1599.4294    214.71606   -982.41735    673.71348    740.31978    139.29744            0   -523.39592    513004.17   -515016.52     1018.995    25753.537    306.06349    1.2857605    306.24911    306.23701    1.2851446 
    1700    45.797194     622.7816    1587.5062    213.11542   -964.72461    681.14985     737.5354    142.64373            0   -527.89471    513016.69   -515014.85   -762.54382    25752.152    303.67113    1.5346092    313.56414     302.2316    1.5344941 
    1720    46.320299     627.3514    1607.6889    215.82486   -980.33755    664.85413    752.47086    151.63477            0   -558.53514    513025.83   -515016.59   -1533.2781    25749.855     307.5455    1.5204255    324.85436     304.8785    1.5204255 
    1740    46.830115    630.51695    1598.6908     214.6169   -968.17382    653.58364    747.05167    160.79211            0   -580.54509    513063.86   -515012.91   -682.94257    25745.444    305.87278    1.3989272     333.2609     301.5297    1.3989272 
    1760    47.394788    632.38111     1593.237    213.88475   -960.85589    650.78705    764.11644     167.2889            0   -573.51639    513045.53   -515015.07    563.26755    25740.336    304.94629    1.1225547    334.94227    300.17035    1.1225547 
    1780    47.922889    633.30997    1598.6499    214.61141   -965.33996    653.54119    765.83593    164.00427            0   -562.23222    513033.51      -515020   -1327.8381    25735.912    306.08499   0.88668411    334.15679    301.62884   0.88668411 
    1800    48.463113    633.70382    1649.9701    221.50091   -1016.2663    659.96781    745.28779    159.23213            0   -549.62971    512990.43   -515021.55   -1220.9829    25730.022    315.99137   0.72802345    326.79654    314.40852   0.72802345 
    1820    48.984029    633.58292     1659.156    222.73407    -1025.573    665.57877    731.85128    149.46328            0   -533.84488    512983.77   -515022.39    259.29033    25722.788    317.77089   0.68459607    313.70692    318.65732   0.68459607 
    1840    49.535432    632.84896    1602.3796     215.1121   -969.53059    677.68273    790.85762    153.52845            0   -510.95603    512938.27   -515018.91    271.83168     25716.16    306.91304   0.62307528    301.73642    307.97704   0.62193772 
    1860    50.131212    631.44034    1614.3342    216.71695   -982.89384    704.07775    755.95641     164.4832            0   -496.35082    512910.85   -515021.91    193.91175    25710.384     309.1988   0.63700741    295.94067    311.60525   0.63654587 
    1880    50.855644    629.18958    1597.9323    214.51508   -968.74275    705.91154    777.10222    163.27419            0   -490.72673    512895.73   -515020.04   -974.53867    25705.004    306.00767   0.74633313    296.65573     307.7641   0.74633313 
    1900    51.442767    625.97644    1641.4591    220.35835   -1015.4827    686.52567    770.03702    156.74058            0   -497.98541    512884.62   -515015.42    634.14021    25698.897    314.30703   0.85093529    303.58173    316.29697   0.85093529 
    1920    52.143124    621.81199    1629.0055    218.68651   -1007.1935    697.66793    744.88149    154.37261            0   -496.80305    512905.46   -515012.77    706.77423    25693.859    311.83949    1.0371868    309.16955    312.48998    1.0372355 
    1940    52.903306    616.46004    1627.6423    218.50351   -1011.1823    701.93564    779.10792     151.5545            0    -486.4562    512854.72   -515012.04   -356.74685    25690.093    311.50393    1.2116518    310.99764    311.79486    1.2113866 
    1960    53.626542    609.78344    1638.9504    220.02157    -1029.167     696.4213    776.28011    154.35764            0   -474.71134    512832.29   -515013.81   -303.73538    25686.165    313.59711    1.3852662     315.5116    313.48837    1.3852662 
    1980     54.31028    600.96661     1637.173    219.78295   -1036.2064    718.42192     759.0789     153.6092            0   -472.50282    512815.84   -515010.66    -151.6766     25681.92    313.21609    1.4792586    321.24113    312.09275    1.4792586 
    2000    54.986641    589.81965    1648.0734    221.24629   -1058.2538    690.75922    747.98481    160.84305            0   -487.54224     512840.7      -515011    980.73982    25677.907    315.36457    1.3399431    321.77651    314.51049    1.3399431 
Loop time of 54.9868 on 4 procs for 2000 steps with 3000 atoms

Performance: 1.571 ns/day, 15.274 hours/ns, 36.372 timesteps/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.901     | 28.34      | 29.027     |   7.9 | 51.54
Bond    | 0.92918    | 0.94546    | 0.97217    |   1.7 |  1.72
Kspace  | 14.647     | 15.356     | 15.836     |  11.2 | 27.93
Neigh   | 1.6543     | 1.6584     | 1.6622     |   0.2 |  3.02
Comm    | 1.5279     | 1.6227     | 1.7184     |   5.6 |  2.95
Output  | 0.022354   | 0.027337   | 0.040941   |   4.8 |  0.05
Modify  | 5.7813     | 6.226      | 6.5243     |  12.2 | 11.32
Other   |            | 0.8108     |            |       |  1.47

Nlocal:        750.000 ave         763 max         736 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost:        6184.00 ave        6204 max        6165 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs:       185088.0 ave      189615 max      180533 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 740354
Ave neighs/atom = 246.78467
Ave special neighs/atom = 10.500000
Neighbor list builds = 63
Dangerous builds = 0
Total wall time: 0:00:55
